Hello!
I am trying to understand how the partial DOS is written in the DOSCAR file. I have a spin-polarized system and also LORBIT=11. So I should have spin-polirized site projected DOS. I just can't figure out how to read the data. I know that the data is written for each l (s,p,d) from -ml,..,+ml but still counting them with spin up and down doesn't give me the right number of columns or I am just confused?!
The data should be written as :
energy S_spin(up) S_spin(dwn) Px_spin(up) Px_spin(dwn) ...
or is it different?
site projected DOS for a spin-polarized system
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elhmo
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site projected DOS for a spin-polarized system
Last edited by elhmo on Wed Nov 27, 2013 1:37 pm, edited 1 time in total.
Elham
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admin
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site projected DOS for a spin-polarized system
DOSCAR is written the way you suppose
--> for spin-polarized systems
3 columns (E, s(up), s(down) for s-elements
9 for s,p elements
19 for s,p,d
--> for spin-polarized systems
3 columns (E, s(up), s(down) for s-elements
9 for s,p elements
19 for s,p,d
Last edited by admin on Mon Dec 02, 2013 4:12 pm, edited 1 time in total.